# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171010aa_a
_database_code_depnum_ccdc_archive 'CCDC 1861383'
loop_
_audit_author_name
_audit_author_address
'Huimin yang'
;Tongji
China
;
_audit_update_record             
;
2018-08-10 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '[Pb3Br4][C8H14O4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C8H14O4Pb3Br4
_chemical_formula_sum            'C4 H6 Br3 O2 Pb2'
_chemical_formula_weight         740.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.574(5)
_cell_length_b                   8.493(3)
_cell_length_c                   8.347(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.753(14)
_cell_angle_gamma                90
_cell_volume                     1033.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5023
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.12

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.759
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    44.109
_shelx_estimated_absorpt_T_min   0.085
_shelx_estimated_absorpt_T_max   0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0064
_exptl_absorpt_correction_T_max  0.0359
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6916
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1869
_reflns_number_gt                1468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1297P)²+173.1274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1869
_refine_ls_number_parameters     101
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2628
_refine_ls_wR_factor_gt          0.2395
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.66862(12) 0.16419(18) 0.8338(2) 0.0353(5) Uani 1 1 d . . . . .
C1 C 0.820(3) 0.345(4) 0.703(5) 0.026(9) Uani 1 1 d . U . . .
O1 O 0.738(2) 0.383(3) 0.644(4) 0.038(7) Uani 1 1 d . . . . .
Pb02 Pb 0.64408(13) 0.6676(2) 0.6682(3) 0.0401(5) Uani 1 1 d . . . . .
C2 C 0.898(3) 0.444(6) 0.651(7) 0.047(12) Uani 1 1 d . . . . .
H2A H 0.879553 0.553187 0.641272 0.056 Uiso 1 1 calc R U . . .
H2B H 0.920473 0.408601 0.548043 0.056 Uiso 1 1 calc R U . . .
O2 O 0.819(2) 0.233(4) 0.806(4) 0.044(8) Uani 1 1 d . . . . .
Br03 Br 0.6502(4) 0.0101(5) 0.5011(6) 0.0419(12) Uani 1 1 d . . . . .
C3 C 0.977(3) 0.426(5) 0.785(5) 0.039(11) Uani 1 1 d . . . . .
H3A H 0.987051 0.315026 0.804348 0.046 Uiso 1 1 calc R U . . .
H3B H 1.033707 0.468190 0.741633 0.046 Uiso 1 1 calc R U . . .
Br04 Br 0.5019(3) 0.8477(5) 0.8494(5) 0.0345(9) Uani 1 1 d . . . . .
C4 C 0.962(4) 0.503(7) 0.941(7) 0.058(14) Uani 1 1 d . U . . .
H4A H 0.947609 0.612539 0.921903 0.070 Uiso 1 1 calc R U . . .
H4B H 0.909080 0.454704 0.989520 0.070 Uiso 1 1 calc R U . . .
Br05 Br 0.7715(3) 0.8403(5) 0.8596(6) 0.0350(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 O2 2.29(3) . ?
Pb01 O1 2.65(3) . ?
Pb01 Br03 3.079(5) . ?
Pb01 Br03 3.112(5) 4_566 ?
Pb01 Br05 3.139(4) 1_545 ?
C1 O2 1.28(5) . ?
C1 O1 1.33(5) . ?
C1 C2 1.49(6) . ?
Pb02 Br05 2.842(5) . ?
Pb02 Br04 3.001(5) . ?
Pb02 Br03 3.162(5) 4_566 ?
Pb02 Br05 3.196(5) 4_575 ?
Pb02 Br03 3.227(5) 1_565 ?
C2 C3 1.60(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.47(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C4 1.46(11) 3_767 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pb01 O1 52.2(10) . . ?
O2 Pb01 Br03 95.0(9) . . ?
O1 Pb01 Br03 77.7(8) . . ?
O2 Pb01 Br03 84.7(9) . 4_566 ?
O1 Pb01 Br03 71.4(7) . 4_566 ?
Br03 Pb01 Br03 140.86(15) . 4_566 ?
O2 Pb01 Br05 76.8(8) . 1_545 ?
O1 Pb01 Br05 118.1(6) . 1_545 ?
Br03 Pb01 Br05 74.04(13) . 1_545 ?
Br03 Pb01 Br05 142.40(14) 4_566 1_545 ?
O2 C1 O1 114(4) . . ?
O2 C1 C2 129(4) . . ?
O1 C1 C2 117(4) . . ?
C1 O1 Pb01 88(2) . . ?
Br05 Pb02 Br04 84.49(13) . . ?
Br05 Pb02 Br03 75.01(14) . 4_566 ?
Br04 Pb02 Br03 79.17(13) . 4_566 ?
Br05 Pb02 Br05 94.68(14) . 4_575 ?
Br04 Pb02 Br05 146.03(13) . 4_575 ?
Br03 Pb02 Br05 133.50(13) 4_566 4_575 ?
Br05 Pb02 Br03 75.88(14) . 1_565 ?
Br04 Pb02 Br03 77.38(12) . 1_565 ?
Br03 Pb02 Br03 144.00(14) 4_566 1_565 ?
Br05 Pb02 Br03 69.57(12) 4_575 1_565 ?
C1 C2 C3 107(4) . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C1 O2 Pb01 106(3) . . ?
Pb01 Br03 Pb01 91.13(12) . 4_565 ?
Pb01 Br03 Pb02 175.33(19) . 4_565 ?
Pb01 Br03 Pb02 91.80(14) 4_565 4_565 ?
Pb01 Br03 Pb02 89.77(13) . 1_545 ?
Pb01 Br03 Pb02 176.44(19) 4_565 1_545 ?
Pb02 Br03 Pb02 87.08(11) 4_565 1_545 ?
C4 C3 C2 118(4) . . ?
C4 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C4 C4 C3 117(6) 3_767 . ?
C4 C4 H4A 108.0 3_767 . ?
C3 C4 H4A 108.0 . . ?
C4 C4 H4B 108.0 3_767 . ?
C3 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
Pb02 Br05 Pb01 96.08(14) . 1_565 ?
Pb02 Br05 Pb02 93.45(13) . 4_576 ?
Pb01 Br05 Pb02 77.96(11) 1_565 4_576 ?

_refine_diff_density_max         3.199
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.590

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_170704a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1861401'
loop_
_audit_author_name
_audit_author_address
TJU-9
;tongji
China
;
_audit_update_record             
;
2018-08-10 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 Br3 O7 Pb3'
_chemical_formula_sum            'C12 H20 Br3 O7 Pb3'
_chemical_formula_weight         1132.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.884(5)
_cell_length_b                   13.226(2)
_cell_length_c                   8.9982(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.082(6)
_cell_angle_gamma                90
_cell_volume                     4110.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    30.377
_exptl_absorpt_correction_T_max  0.0359
_exptl_absorpt_correction_T_min  0.0064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30312
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         3.080
_diffrn_ambient_temperature      299.86
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3512
_reflns_number_total             4364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         7.011
_refine_diff_density_min         -6.880
_refine_diff_density_rms         0.600
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.1149
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+2197.1379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B), C9(H9A,H9B),
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B)
3.b X=CH2 refined with riding coordinates:
 O5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.31107(4) 0.66502(12) 0.65418(17) 0.0436(4) Uani 1 1 d . . . . .
C1 C 0.3788(11) 0.551(3) 0.595(5) 0.045(9) Uani 1 1 d . . . . .
O1 O 0.3739(8) 0.640(3) 0.556(4) 0.070(10) Uani 1 1 d . . . . .
Br1 Br 0.28946(12) 0.1819(3) 0.8756(5) 0.0531(10) Uani 1 1 d . . . . .
Pb2 Pb 0.31041(4) 0.34659(12) 0.62380(18) 0.0466(4) Uani 1 1 d . . . . .
C2 C 0.4117(19) 0.491(3) 0.559(6) 0.070(15) Uani 1 1 d . . . . .
H2A H 0.4172 0.4382 0.6339 0.084 Uiso 1 1 calc R . . . .
H2B H 0.4044 0.4582 0.4627 0.084 Uiso 1 1 calc R . . . .
O2 O 0.3541(7) 0.5083(19) 0.658(3) 0.045(6) Uani 1 1 d . . . . .
Br2 Br 0.28341(11) 0.1538(3) 0.4369(5) 0.0483(9) Uani 1 1 d . . . . .
Pb3 Pb 0.31738(5) -0.01142(12) 0.70019(19) 0.0484(4) Uani 1 1 d . . . . .
C3 C 0.4465(16) 0.548(4) 0.553(6) 0.070(15) Uani 1 1 d . . . . .
H3A H 0.4561 0.5744 0.6517 0.084 Uiso 1 1 calc R . . . .
H3B H 0.4411 0.6047 0.4847 0.084 Uiso 1 1 calc R . . . .
O3 O 0.3597(8) 0.817(2) 0.745(3) 0.056(7) Uani 1 1 d . . . . .
Br3 Br 0.28332(11) 0.4913(3) 0.8653(5) 0.0445(9) Uani 1 1 d . . . . .
O7 O 0.3543(7) 0.0067(19) 0.963(3) 0.043(6) Uani 1 1 d . . . . .
C7 C 0.4414(10) 0.816(3) 0.920(4) 0.042(8) Uani 1 1 d . U . . .
H7A H 0.4472 0.7546 0.8694 0.050 Uiso 1 1 calc R . . . .
H7B H 0.4379 0.8691 0.8440 0.050 Uiso 1 1 calc R . . . .
O6 O 0.3777(8) 0.085(2) 0.772(3) 0.054(7) Uani 1 1 d . . . . .
C6 C 0.4047(11) 0.802(5) 0.973(5) 0.065(14) Uani 1 1 d . . . . .
H6A H 0.3972 0.8667 1.0125 0.078 Uiso 1 1 calc R . . . .
H6B H 0.4088 0.7557 1.0573 0.078 Uiso 1 1 calc R . . . .
O5 O 0.3730(9) 0.294(2) 0.764(4) 0.069(9) Uani 1 1 d . . . . .
H5A H 0.3927 0.3414 0.7875 0.083 Uiso 1 1 calc R . . . .
H5B H 0.3770 0.2271 0.7933 0.083 Uiso 1 1 calc R . . . .
C5 C 0.3713(11) 0.765(3) 0.867(5) 0.048(9) Uani 1 1 d . . . . .
O4 O 0.3548(8) 0.686(2) 0.892(3) 0.050(7) Uani 1 1 d . . . . .
C4 C 0.4777(13) 0.476(4) 0.497(7) 0.09(2) Uani 1 1 d . . . . .
H4A H 0.4686 0.4572 0.3937 0.103 Uiso 1 1 calc R . . . .
H4B H 0.4793 0.4151 0.5565 0.103 Uiso 1 1 calc R . . . .
C9 C 0.5152(15) 0.854(4) 0.953(8) 0.09(2) Uani 1 1 d . . . . .
H9A H 0.5194 0.7920 0.8999 0.104 Uiso 1 1 calc R . . . .
H9B H 0.5118 0.9078 0.8794 0.104 Uiso 1 1 calc R . . . .
C8 C 0.4743(14) 0.842(3) 1.023(4) 0.061(13) Uani 1 1 d . . . . .
H8A H 0.4778 0.7898 1.0999 0.073 Uiso 1 1 calc R . . . .
H8B H 0.4691 0.9046 1.0714 0.073 Uiso 1 1 calc R . . . .
C10 C 0.3822(12) 0.062(3) 0.912(4) 0.048(10) Uani 1 1 d . . . . .
C11 C 0.4156(13) 0.099(4) 1.007(5) 0.059(12) Uani 1 1 d . . . . .
H11A H 0.4078 0.1584 1.0580 0.070 Uiso 1 1 calc R . . . .
H11B H 0.4231 0.0481 1.0833 0.070 Uiso 1 1 calc R . . . .
C12 C 0.4488(13) 0.125(4) 0.943(5) 0.065(15) Uani 1 1 d . . . . .
H12A H 0.4428 0.1836 0.8806 0.078 Uiso 1 1 calc R . . . .
H12B H 0.4542 0.0696 0.8780 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.50(3) . ?
Pb1 Br1 3.228(4) 6_565 ?
Pb1 O2 2.56(2) . ?
Pb1 O3 2.68(3) . ?
Pb1 Br3 3.216(4) . ?
Pb1 O4 2.46(3) . ?
C1 O1 1.23(5) . ?
C1 C2 1.47(7) . ?
C1 O2 1.23(5) . ?
Br1 Pb1 3.228(4) 6_566 ?
Br1 Pb3 3.227(4) . ?
Pb2 O2 2.62(3) . ?
Pb2 Br2 3.126(4) . ?
Pb2 Br3 3.140(4) . ?
Pb2 Br3 3.206(4) 6_565 ?
Pb2 O5 2.46(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.44(8) . ?
Br2 Pb3 3.194(4) 6 ?
Pb3 Br2 3.194(4) 6_556 ?
Pb3 O3 2.71(3) 1_545 ?
Pb3 O7 2.54(3) . ?
Pb3 O7 2.64(2) 6 ?
Pb3 O6 2.46(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.58(6) . ?
O3 Pb3 2.71(3) 1_565 ?
O3 C5 1.31(5) . ?
Br3 Pb2 3.206(4) 6_566 ?
O7 Pb3 2.64(2) 6_556 ?
O7 C10 1.34(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.44(5) . ?
C7 C8 1.41(5) . ?
O6 C10 1.29(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.49(6) . ?
O5 H5A 0.9300 . ?
O5 H5B 0.9300 . ?
C5 O4 1.23(5) . ?
C4 C4 1.67(8) 5_666 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.65(8) . ?
C9 C12 1.48(6) 5_667 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.43(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.40(6) . ?
C12 C9 1.48(6) 5_667 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 Br1 86.0(8) . 6_565 ?
O1 Pb1 O2 49.7(10) . . ?
O1 Pb1 O3 70.1(11) . . ?
O1 Pb1 Br3 117.7(8) . . ?
O2 Pb1 Br1 126.2(7) . 6_565 ?
O2 Pb1 O3 105.0(9) . . ?
O2 Pb1 Br3 68.8(6) . . ?
O3 Pb1 Br1 80.6(7) . 6_565 ?
O3 Pb1 Br3 125.8(7) . . ?
Br3 Pb1 Br1 148.21(11) . 6_565 ?
O4 Pb1 O1 81.7(11) . . ?
O4 Pb1 Br1 130.9(7) . 6_565 ?
O4 Pb1 O2 77.8(9) . . ?
O4 Pb1 O3 50.5(9) . . ?
O4 Pb1 Br3 76.5(7) . . ?
O1 C1 C2 122(4) . . ?
O2 C1 O1 119(4) . . ?
O2 C1 C2 119(4) . . ?
C1 O1 Pb1 97(3) . . ?
Pb3 Br1 Pb1 145.41(15) . 6_566 ?
O2 Pb2 Br2 148.8(6) . . ?
O2 Pb2 Br3 69.4(6) . . ?
O2 Pb2 Br3 69.3(6) . 6_565 ?
Br2 Pb2 Br3 96.85(12) . 6_565 ?
Br2 Pb2 Br3 140.58(11) . . ?
Br3 Pb2 Br3 90.44(6) . 6_565 ?
O5 Pb2 O2 73.2(9) . . ?
O5 Pb2 Br2 102.9(8) . . ?
O5 Pb2 Br3 98.6(9) . . ?
O5 Pb2 Br3 135.2(8) . 6_565 ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 115(4) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
Pb1 O2 Pb2 109.3(9) . . ?
C1 O2 Pb1 94(2) . . ?
C1 O2 Pb2 139(3) . . ?
Pb2 Br2 Pb3 136.71(14) . 6 ?
Br2 Pb3 Br1 88.58(12) 6_556 . ?
O3 Pb3 Br1 142.0(7) 1_545 . ?
O3 Pb3 Br2 69.6(6) 1_545 6_556 ?
O7 Pb3 Br1 126.2(6) 6 . ?
O7 Pb3 Br1 67.5(6) . . ?
O7 Pb3 Br2 67.8(5) . 6_556 ?
O7 Pb3 Br2 145.2(6) 6 6_556 ?
O7 Pb3 O3 75.3(9) . 1_545 ?
O7 Pb3 O3 79.8(9) 6 1_545 ?
O7 Pb3 O7 120.6(10) . 6 ?
O6 Pb3 Br1 76.7(7) . . ?
O6 Pb3 Br2 120.9(7) . 6_556 ?
O6 Pb3 O3 88.1(9) . 1_545 ?
O6 Pb3 O7 53.6(9) . . ?
O6 Pb3 O7 72.7(9) . 6 ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 109(4) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
Pb1 O3 Pb3 106.0(10) . 1_565 ?
C5 O3 Pb1 88(2) . . ?
C5 O3 Pb3 132(3) . 1_565 ?
Pb2 Br3 Pb1 82.44(10) 6_566 . ?
Pb2 Br3 Pb1 83.21(10) . . ?
Pb2 Br3 Pb2 145.39(14) . 6_566 ?
Pb3 O7 Pb3 120.9(10) . 6_556 ?
C10 O7 Pb3 92(2) . . ?
C10 O7 Pb3 136(2) . 6_556 ?
H7A C7 H7B 107.0 . . ?
C6 C7 H7A 107.5 . . ?
C6 C7 H7B 107.5 . . ?
C8 C7 H7A 107.5 . . ?
C8 C7 H7B 107.5 . . ?
C8 C7 C6 119(4) . . ?
C10 O6 Pb3 97(3) . . ?
C7 C6 H6A 107.7 . . ?
C7 C6 H6B 107.7 . . ?
C7 C6 C5 119(4) . . ?
H6A C6 H6B 107.1 . . ?
C5 C6 H6A 107.7 . . ?
C5 C6 H6B 107.7 . . ?
Pb2 O5 H5A 120.0 . . ?
Pb2 O5 H5B 120.0 . . ?
H5A O5 H5B 120.0 . . ?
O3 C5 C6 119(4) . . ?
O4 C5 O3 120(4) . . ?
O4 C5 C6 121(4) . . ?
C5 O4 Pb1 101(3) . . ?
C3 C4 C4 116(4) . 5_666 ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C4 C4 H4A 108.2 5_666 . ?
C4 C4 H4B 108.2 5_666 . ?
H4A C4 H4B 107.4 . . ?
H9A C9 H9B 107.0 . . ?
C8 C9 H9A 107.6 . . ?
C8 C9 H9B 107.6 . . ?
C12 C9 H9A 107.6 5_667 . ?
C12 C9 H9B 107.6 5_667 . ?
C12 C9 C8 119(5) 5_667 . ?
C7 C8 C9 116(4) . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
O7 C10 C11 123(4) . . ?
O6 C10 O7 118(4) . . ?
O6 C10 C11 119(4) . . ?
C10 C11 H11A 107.5 . . ?
C10 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
C12 C11 C10 119(4) . . ?
C12 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
C9 C12 H12A 107.9 5_667 . ?
C9 C12 H12B 107.9 5_667 . ?
C11 C12 C9 118(4) . 5_667 ?
C11 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
